MgSi2

Traditional Materials TRA

MP-ID: mp-1073362 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073362

Elements

Sites

Density

2.2167

g/cm³

Volume

241.14

Å³

Cell a

12.3905

Cell b

12.3905

Cell c

5.3865

α Angle

77.80

β Angle

77.80

γ Angle

17.37

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
7.39	11.9652	16.1	(1,1,0)
14.81	5.9826	10.8	(2,2,0)
16.89	5.2480	9.5	(1,1,1)
19.83	4.4769	8.1	(1,1,-1)
19.95	4.4512	39.4	(2,2,1)
22.29	3.9884	16.1	(3,3,0)
24.07	3.6966	10.3	(1,0,0)
24.81	3.5889	34.1	(2,2,-1)
24.96	3.5668	11.1	(3,3,1)
26.31	3.3874	100.0	(2,1,0)
29.06	3.0729	12.9	(1,0,1)
29.87	2.9913	21.6	(4,4,0)
30.00	2.9789	60.4	(1,0,-1)
30.05	2.9738	23.3	(2,1,1)
30.32	2.9477	39.2	(3,2,0)
30.89	2.8945	65.1	(3,3,-1)
31.07	2.8783	15.3	(4,4,1)
32.71	2.7374	8.3	(2,1,-1)
32.81	2.7295	8.8	(3,2,1)
33.27	2.6932	5.1	(1,1,2)
34.08	2.6310	2.4	(0,0,2)
34.17	2.6240	8.7	(2,2,2)
35.57	2.5238	12.4	(4,3,0)
36.50	2.4616	28.4	(1,1,-2)

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Energy Properties

Formation Energy/atom

0.16191

eV/atom

Energy/atom

-3.99846

eV/atom

Energy above Hull

0.2162

eV/atom

Uncorrected Energy

-4.0458

eV/atom

Volume/atom

20.10

Å³

c/a Ratio

0.4347

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0061

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.667

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.558

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbwp aaadwyzt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073362

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073362, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.39048580
_cell_length_b   12.39048580
_cell_length_c   5.38652571
_cell_angle_alpha   77.79825800
_cell_angle_beta   77.79825800
_cell_angle_gamma   17.36789982
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   241.14496905
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mg  Mg0  1  0.20273900  0.20273900  0.72281900  1.0
  Mg  Mg1  1  0.81863800  0.81863800  0.36650500  1.0
  Mg  Mg2  1  0.43138100  0.43138100  0.01995200  1.0
  Mg  Mg3  1  0.12923000  0.12923000  0.28208900  1.0
  Si  Si4  1  0.86222800  0.86222800  0.82791300  1.0
  Si  Si5  1  0.76308200  0.76308200  0.93547200  1.0
  Si  Si6  1  0.57537800  0.57537800  0.61169400  1.0
  Si  Si7  1  0.00303400  0.00303400  0.16671400  1.0
  Si  Si8  1  0.24129800  0.24129800  0.21307000  1.0
  Si  Si9  1  0.39308000  0.39308000  0.56016900  1.0
  Si  Si10  1  0.49410500  0.49410500  0.43947000  1.0
  Si  Si11  1  0.08773000  0.08773000  0.85437100  1.0

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